69885
 OpenBabel05082101303D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8400    0.6497   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -1.2043   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    0.0969    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -1.6525    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    1.2158   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -0.5428    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.8106   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -0.8699    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.8075   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.1308   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.4688   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.2234    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -1.6874    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.0608   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -1.9875   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -0.0467    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    0.3805    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -2.4777   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -2.0357    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.0814    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    1.5248   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.9222    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    2.8568   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.2676   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -2.2105   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.1621    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -1.7425    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69885

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.09
11 -0.15
12 0.42
13 0.06
22 0.15
23 0.15
24 0.15
4 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000110FD00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.9475

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408321094484703162
10608611 8 18412258437108057568
10967382 1 18410293648425586882
11132069 177 18411131416124690248
11543360 7 15357992190735617634
11769659 78 18412539916237050854
12032990 46 18409735040631412803
12932764 1 17418083347767232222
13221675 6 18407760335112373739
13296908 3 18411699868152893630
13690532 89 18410571778034243623
14144814 61 18410292510180197274
14325111 11 18410855438790605280
15196674 1 18410575067499053475
15375462 189 18259984855473676995
15442244 35 18339081480235036088
15536298 74 18271246135597303624
16945 1 18409444795542441293
17804303 29 18342743991879185928
18186145 218 17385443206840801358
193761 8 17761775473814264584
200 152 17988633130355801055
20201158 50 18410856581193987719
20510252 161 18272089344650868593
20871998 184 18202001018929762119
21267235 1 18410302388684378570
21501502 16 18267870656221731141
21501925 9 18339915025765009496
23402539 116 18270670987477468783
23402655 69 18195792000403104229
23463225 33 18409731742254707150
23552423 10 18189899909955570869
23559900 14 18341326687864733138
2748010 2 18338510975291885189
5104073 3 18410856546760221890
528886 8 18411695491380642131
69090 78 18272083899038252511
7364860 26 18125158483500882312
8809292 202 18260833747486626011
9709674 26 18411423908004381550

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.12
1.87
0.63
1.72
0.02
0
-1.46
0.12
-0.07
-0.04
-0.09
-0.02
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.854

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
